Computational Molecular Modeling - Solving Quantum Mechanics Based Calculations Concerning Molecular Structures and Properties

Jeremy Evert, Southwestern Oklahoma State University

Usage Details

This research is in partial fulfillment of the requirements for the Blue Waters Student Internship Program (BWSIP). Faculty and students at Southwestern Oklahoma State University are continuing their research in computational molecular modeling. This research will employ high-performance computing (HPC) to solve quantum mechanics based calculations concerning molecular structures and properties. This research is under the guidance of Southwestern Oklahoma State University (SWOSU) Chemistry Faculty Dr. Doug Linder and Dr. William Kelly. The research is based on previous publications by Dr. Kelly and Dr. Linder. One component of the student internship is to port the existing code from previous research to the Blue Waters supercomputer. Previous code was written using Linda 8 and PVM. These codes are proprietary and not available on the Blue Waters system. The result of this project should be a software package which can utilize open source packages and libraries able to run on the Blue Waters supercomputer. This will significantly decrease the time to discovery for chemistry research at SWOSU and provide a meaningful HPC experience for the student.